| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Lenzi, Veniero
University of Aveiro
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (10/10 displayed)
- 2023Disentangling stress and strain effects in ferroelectric HfO2citations
- 2023Disentangling stress and strain effects in ferroelectric HfO2citations
- 2023Ferroelectric orthorhombic ZrO2 thin films achieved through nanosecond laser annealingcitations
- 2023Molecular dynamics simulation of Ti metal cutting using a TiN:Ag self-lubricating coated toolcitations
- 2023Ferroelectric Orthorhombic ZrO2 Thin Films Achieved Through Nanosecond Laser Annealing.
- 2021Diffusion of silver in titanium nitride: Insights from density functional theory and molecular dynamicscitations
- 2021All-oxide p−n junction thermoelectric generator based on SnOx and ZnO thin filmscitations
- 2021Zn-Fe Flower-like nanoparticles growth by gas condensationcitations
- 2021All-Oxide p-n Junction Thermoelectric Generator Based on SnOx and ZnO Thin Filmscitations
- 2019Investigation on the intermolecular interactions in aliphatic isocyanurate liquids: revealing the importance of dispersioncitations
Places of action
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article
Diffusion of silver in titanium nitride: Insights from density functional theory and molecular dynamics
Abstract
The use of self-lubricating titanium nitride and silver (TiN(Ag)) nanocomposite coatings is a promising way to reduce the wear of tools employed dry machining operations for hard-to-cut materials/alloys. To achieve an optimal performance, the Ag diffusion within the matrix needs to be carefully controlled, and its mechanisms clearly understood. In this paper we use density functional theory calculations to investigate Ag-related point defects, adhesion energies and Ag diffusion energy barriers in TiN bulk, surfaces and grain boundaries. Classical molecular dynamics simulations have been performed on TiN(Ag) systems using a hybrid MEAM/Mie force field, to understand the relative importance of the different diffusion processes. Our results show that the main Ag transport mechanism in TiN(Ag) nanocomposites is the surface diffusion occurring along intergranular spaces. ; This work received funding under the projects ’MATIS - Materiais e Tecnologias Industriais Sustentáveis (ref: CENTRO-01-0145-FEDER-000014) under the grant number 673856, ’Controllub’ (ref: UTAP-EXPL/NTec/0107/2017) under the grant number 656575, SMARTLUB (ref: POCI-01-0145-FEDER-031807) and MCTOOL21 (ref: POCI-01-0247-FEDER-045940). The authors also acknowledge partial support by the Portuguese Foundation for Science and Technology (FCT, I.P.) in the framework of the Strategic Funding UIDB/04650/2020-2023 and UIDB/00285/2020. The authors acknowledge the Oblivion Supercomputer at university of Evora for providing HPC resources in the framework of the advanced computing project CPCA/A2/5649/2020 awarded by FCT IP.